N-(9,10-dioxoanthracen-1-yl)-7-oxobenzo[e]perimidine-4-carboxamide (C30H15N3O4) - #2316

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.656 eV
LUMO+2 A 0 -0.816 eV
LUMO+1 A 0 -1.928 eV
LUMO ● A 0 -2.369 eV
HOMO ● A 2 -7.984 eV
HOMO-1 A 2 -8.481 eV
HOMO-2 A 2 -8.934 eV
HOMO-3 A 2 -9.012 eV
HOMO-4 A 2 -9.046 eV
HOMO-5 A 2 -9.089 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44000.87

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:44:08

Added 2026-09-15 10:46:14

Legacy ID None

System

Full Name N-(9,10-dioxoanthracen-1-yl)-7-oxobenzo[e]perimidine-4-carboxamide

Short Name CID72746

Formula C30H15N3O4

Mass 481.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2316 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM